3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C13H18Cl3N7 — CID 54609584

IUPAC3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H17Cl2N7.ClH/c14-5-7-21(8-6-15)12-3-1-11(2-4-12)9-17-19-13-20-18-10-22(13)16;/h1-4,9-10H,5-8,16H2,(H,19,20);1H/b17-9-;
InChIKeyAFRFJJXOHDRSTB-WPTDRQDKSA-N
MW378.70 g/mol
LogP2.14
Rot. Bonds8

About 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 54609584) has the molecular formula C13H18Cl3N7 and a molecular weight of 378.70 g/mol. Its IUPAC name is 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID54609584
Molecular FormulaC13H18Cl3N7
Molecular Weight378.70 g/mol
Exact Mass377.07
IUPAC Name3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H17Cl2N7.ClH/c14-5-7-21(8-6-15)12-3-1-11(2-4-12)9-17-19-13-20-18-10-22(13)16;/h1-4,9-10H,5-8,16H2,(H,19,20);1H/b17-9-;
InChIKeyAFRFJJXOHDRSTB-WPTDRQDKSA-N
XLogP2.14
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.70
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 3318955
4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 98574411
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 24762015
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,2,4-triazol-3-amine
CID 21214266
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 54609584) is 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1N/N=C\c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is AFRFJJXOHDRSTB-WPTDRQDKSA-N. The full InChI is InChI=1S/C13H17Cl2N7.ClH/c14-5-7-21(8-6-15)12-3-1-11(2-4-12)9-17-19-13-20-18-10-22(13)16;/h1-4,9-10H,5-8,16H2,(H,19,20);1H/b17-9-;.
What are the key properties of 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 378.70 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 54609584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).