N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine

C15H21N5S — CID 63805118

IUPACN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nnnn2C2CC2)cc1C
InChIInChI=1S/C15H21N5S/c1-3-8-16-10-12-4-7-14(9-11(12)2)21-15-17-18-19-20(15)13-5-6-13/h4,7,9,13,16H,3,5-6,8,10H2,1-2H3
InChIKeyMYYPQWCRDNCVIG-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.97
Rot. Bonds7

About N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine

N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine (PubChem CID 63805118) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
PubChem CID63805118
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC NameN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nnnn2C2CC2)cc1C
InChIInChI=1S/C15H21N5S/c1-3-8-16-10-12-4-7-14(9-11(12)2)21-15-17-18-19-20(15)13-5-6-13/h4,7,9,13,16H,3,5-6,8,10H2,1-2H3
InChIKeyMYYPQWCRDNCVIG-UHFFFAOYSA-N
XLogP2.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.97
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-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methanol
CID 63814749
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63804436
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 114864109
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
CID 81282782
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63804770
5-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-methylaniline
CID 55132300
N-[1-[5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-pyridinyl]ethyl]propan-1-amine
CID 83109972
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
CID 63814936
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231434
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-6-methyl-N-propylpyrimidin-2-amine
CID 80893017

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine (CID 63805118) is N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2nnnn2C2CC2)cc1C.
What is the InChIKey of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine?
The InChIKey is MYYPQWCRDNCVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-3-8-16-10-12-4-7-14(9-11(12)2)21-15-17-18-19-20(15)13-5-6-13/h4,7,9,13,16H,3,5-6,8,10H2,1-2H3.
What are the key properties of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine?
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine has a molecular weight of 303.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63805118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).