N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine

C14H18ClN5S — CID 114864109

IUPACN-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18ClN5S/c1-2-7-16-9-10-8-11(15)3-6-13(10)21-14-17-18-19-20(14)12-4-5-12/h3,6,8,12,16H,2,4-5,7,9H2,1H3
InChIKeyYIMYZVUWUMPTNF-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.31
Rot. Bonds7

About N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine

N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 114864109) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID114864109
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC NameN-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18ClN5S/c1-2-7-16-9-10-8-11(15)3-6-13(10)21-14-17-18-19-20(14)12-4-5-12/h3,6,8,12,16H,2,4-5,7,9H2,1H3
InChIKeyYIMYZVUWUMPTNF-UHFFFAOYSA-N
XLogP3.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63804436
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 114863619
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
N-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63804432
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 43528939
N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114863797
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63819127
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
CID 63803713

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine (CID 114864109) is N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1Sc1nnnn1C1CC1.
What is the InChIKey of N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is YIMYZVUWUMPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-2-7-16-9-10-8-11(15)3-6-13(10)21-14-17-18-19-20(14)12-4-5-12/h3,6,8,12,16H,2,4-5,7,9H2,1H3.
What are the key properties of N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 323.85 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 114864109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).