3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

C16H24Cl3N7O2 — CID 20844177

IUPAC3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1cc(N(CCCl)CCCl)c(OC)cc1/C=N/Nc1nnc(C)n1N.Cl
InChIInChI=1S/C16H23Cl2N7O2.ClH/c1-11-21-23-16(25(11)19)22-20-10-12-8-15(27-3)13(9-14(12)26-2)24(6-4-17)7-5-18;/h8-10H,4-7,19H2,1-3H3,(H,22,23);1H/b20-10+;
InChIKeyXZDBBANCHPWAPJ-XZISABOOSA-N
MW452.77 g/mol
LogP2.47
Rot. Bonds10

About 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 20844177) has the molecular formula C16H24Cl3N7O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID20844177
Molecular FormulaC16H24Cl3N7O2
Molecular Weight452.77 g/mol
Exact Mass451.11
IUPAC Name3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1cc(N(CCCl)CCCl)c(OC)cc1/C=N/Nc1nnc(C)n1N.Cl
InChIInChI=1S/C16H23Cl2N7O2.ClH/c1-11-21-23-16(25(11)19)22-20-10-12-8-15(27-3)13(9-14(12)26-2)24(6-4-17)7-5-18;/h8-10H,4-7,19H2,1-3H3,(H,22,23);1H/b20-10+;
InChIKeyXZDBBANCHPWAPJ-XZISABOOSA-N
XLogP2.47
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 20844177) is 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is COc1cc(N(CCCl)CCCl)c(OC)cc1/C=N/Nc1nnc(C)n1N.Cl.
What is the InChIKey of 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is XZDBBANCHPWAPJ-XZISABOOSA-N. The full InChI is InChI=1S/C16H23Cl2N7O2.ClH/c1-11-21-23-16(25(11)19)22-20-10-12-8-15(27-3)13(9-14(12)26-2)24(6-4-17)7-5-18;/h8-10H,4-7,19H2,1-3H3,(H,22,23);1H/b20-10+;.
What are the key properties of 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 452.77 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 20844177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).